MMsINC Database Search


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MMsINC code: MMs01038878

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1ccc(NC(=O)C=2Oc3c(cc(cc3)C)C(=O)C=2)cc1

InChI:

InChI=1/C17H12ClNO3/c1-10-2-7-15-13(8-10)14(20)9-16(22-15)17(21)19-12-5-3-11(18)4-6-12/h2-9H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7953 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -5.98523	SlogP: 3.74612	Reactive groups: 1

Topological Properties
Globularity: 0.0107278	Sterimol/B1: 2.6074	Sterimol/B2: 2.60878	Sterimol/B3: 3.48369
Sterimol/B4: 5.46079	Sterimol/L: 18.3297

Surface and Volume Properties
Accessible surface: 539.124	Positive charged surface: 258.636	Negative charged surface: 280.488	Volume: 277.875
Hydrophobic surface: 455.328	Hydrophilic surface: 83.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.